3-[(1S,2S,3S,5Z,7S,8S,13S,17R,18R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid

C45H60N4O14 — CID 101061066

About 3-[(1S,2S,3S,5Z,7S,8S,13S,17R,18R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid

3-[(1S,2S,3S,5Z,7S,8S,13S,17R,18R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid (PubChem CID 101061066) has the molecular formula C45H60N4O14 and a molecular weight of 880.99 g/mol. Its IUPAC name is 3-[(1S,2S,3S,5Z,7S,8S,13S,17R,18R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,2S,3S,5Z,7S,8S,13S,17R,18R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
• PubChem CID: 101061066
• Molecular Formula: C45H60N4O14
• Molecular Weight: 880.99 g/mol
• Exact Mass: 880.41
• IUPAC Name: 3-[(1S,2S,3S,5Z,7S,8S,13S,17R,18R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
• SMILES: CC1=C2N=C(C=C3N/C(=C(/C)C4=N[C@](C)(C5N=C1[C@](C)(CCC(=O)O)[C@H]5CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]4CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O)C(C)(C)[C@@H]2CCC(=O)O
• InChI: InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,46H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18?,36-21?,39-22-/t23-,24-,25-,26+,40?,42-,43+,44+,45-/m1/s1
• InChIKey: FJDBIDBCPIOVPG-HDJVRTSZSA-N
• XLogP: 5.92
• TPSA: 310.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	880.99
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,3S,5Z,7S,8S,13S,17R,18R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid?

The IUPAC name of 3-[(1S,2S,3S,5Z,7S,8S,13S,17R,18R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid (CID 101061066) is 3-[(1S,2S,3S,5Z,7S,8S,13S,17R,18R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid.

What is the SMILES notation for 3-[(1S,2S,3S,5Z,7S,8S,13S,17R,18R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid?

The canonical SMILES for 3-[(1S,2S,3S,5Z,7S,8S,13S,17R,18R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid is CC1=C2N=C(C=C3N/C(=C(/C)C4=N[C@](C)(C5N=C1[C@](C)(CCC(=O)O)[C@H]5CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]4CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O)C(C)(C)[C@@H]2CCC(=O)O.

What is the InChIKey of 3-[(1S,2S,3S,5Z,7S,8S,13S,17R,18R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid?

The InChIKey is FJDBIDBCPIOVPG-HDJVRTSZSA-N. The full InChI is InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,46H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18?,36-21?,39-22-/t23-,24-,25-,26+,40?,42-,43+,44+,45-/m1/s1.

What are the key properties of 3-[(1S,2S,3S,5Z,7S,8S,13S,17R,18R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid?

3-[(1S,2S,3S,5Z,7S,8S,13S,17R,18R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid has a molecular weight of 880.99 g/mol, XLogP of 5.92, 18 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S,3S,5Z,7S,8S,13S,17R,18R)-3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid is sourced from PubChem (CID 101061066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).